LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants

units		metal
atom_style	charge
dimension       3
boundary        p p p

read_data	data.Cu2O
  triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  1296 atoms
mass		1 63.54
group    	type1 type 1
864 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
mass		2 16.00
group    	type2 type 2
432 atoms in group type2
compute   	charge2 type2 property/atom q
compute   	q2 type2 reduce ave c_charge2

velocity	all create 1.0 277387

pair_style	comb
pair_coeff	* * ffield.comb Cu O
Reading potential file ffield.comb with DATE: 2011-02-22

neighbor	0.5 bin
neigh_modify	every 20 delay 0 check no

timestep        0.00020

thermo_style	custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
thermo_modify	norm yes
thermo		1
fix   		1 all nve
fix   	 	2 all qeq/comb 1 0.0001

#dump		1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
#dump_modify	1 element Cu O

run		2
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair comb, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.411 | 7.411 | 7.411 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 
       0            1   -2.9288959   -2.9290251  -0.23839068   -2.6906344   0.79666672   -1.5933334        25.62        25.62        25.62    16816.568 
       1    1.0007128   -3.0464056   -3.0465348   0.40404394   -3.4505788   0.79666635   -1.5933327        25.62        25.62        25.62    16816.568 
       2    1.0028587   -3.0464056   -3.0465351   0.40404056   -3.4505757   0.79666516   -1.5933303        25.62        25.62        25.62    16816.568 
Loop time of 0.198435 on 4 procs for 2 steps with 1296 atoms

Performance: 0.174 ns/day, 137.802 hours/ns, 10.079 timesteps/s
92.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.043778   | 0.049896   | 0.064625   |   3.9 | 25.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0020771  | 0.016784   | 0.022921   |   6.6 |  8.46
Output  | 7.4863e-05 | 0.00012481 | 0.00026703 |   0.0 |  0.06
Modify  | 0.13153    | 0.13154    | 0.13155    |   0.0 | 66.29
Other   |            | 8.988e-05  |            |       |  0.05

Nlocal:    324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    4943 ave 4943 max 4943 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  202608 ave 202608 max 202608 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds not checked

unfix   	1
fix		1 all box/relax aniso 0.0 vmax 0.001
minimize	1.0e-14  1.0e-20  1000  10000
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Per MPI rank memory allocation (min/avg/max) = 9.286 | 9.286 | 9.286 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 
       2    1.0028587   -3.0464056   -3.0465351   0.40403069   -3.4505658   0.79666516   -1.5933303        25.62        25.62        25.62    16816.568 
       3    1.0028587   -3.0917245    -3.091854   0.36260063   -3.4544547   0.79642968   -1.5928594     25.59438     25.59438     25.59438    16766.169 
       4    1.0028587   -3.1396788   -3.1398083    0.3165719   -3.4563802    0.7961845    -1.592369     25.56876     25.56876     25.56876    16715.871 
       5    1.0028587   -3.1898661   -3.1899956   0.26823211   -3.4582277   0.79593359   -1.5918672     25.54314     25.54314     25.54314    16665.673 
       6    1.0028587   -3.2418712   -3.2420007   0.21802935     -3.46003   0.79567997   -1.5913599     25.51752     25.51752     25.51752    16615.576 
       7    1.0028587   -3.2952659   -3.2953954   0.16641718   -3.4618126   0.79542651    -1.590853      25.4919      25.4919      25.4919    16565.579 
       8    1.0028587   -3.3496093   -3.3497388   0.11386046   -3.4635993   0.79517586   -1.5903517     25.46628     25.46628     25.46628    16515.683 
       9    1.0028587   -3.4044042   -3.4045337  0.060834938   -3.4653687    0.7949272   -1.5898544     25.44066     25.44066     25.44066    16465.887 
      10    1.0028587   -3.4591871   -3.4593166 0.0077994909   -3.4671161   0.79468287   -1.5893657     25.41504     25.41504     25.41504    16416.191 
      11    1.0028587    -3.513522   -3.5136516 -0.044749471   -3.4689021   0.79444783   -1.5888957     25.38942     25.38942     25.38942    16366.595 
      12    1.0028587   -3.5669229   -3.5670525 -0.096284014   -3.4707685   0.79422383   -1.5884477      25.3638      25.3638      25.3638    16317.099 
      13    1.0028587   -3.6188974   -3.6190269  -0.14629696   -3.4727299   0.79401234   -1.5880247     25.33818     25.33818     25.33818    16267.704 
      14    1.0028587   -3.6689504     -3.66908  -0.19428069   -3.4747993   0.79381468   -1.5876294     25.31256     25.31256     25.31256    16218.408 
      15    1.0028587   -3.7165899   -3.7167195  -0.23973186   -3.4769876   0.79363192   -1.5872638     25.28694     25.28694     25.28694    16169.211 
      16    1.0028587   -3.7613321   -3.7614616  -0.28215725   -3.4793044   0.79346499     -1.58693     25.26132     25.26132     25.26132    16120.114 
      17    1.0028587   -3.8027083   -3.8028378  -0.32108032   -3.4817575   0.79331465   -1.5866293      25.2357      25.2357      25.2357    16071.117 
      18    1.0028587   -3.8402726   -3.8404022  -0.35604832   -3.4843538   0.79318151    -1.586363     25.21008     25.21008     25.21008    16022.219 
      19    1.0028587    -3.873609   -3.8737385  -0.38663966   -3.4870989   0.79306609   -1.5861322     25.18446     25.18446     25.18446    15973.421 
      20    1.0028587   -3.9023636   -3.9024931  -0.41247128   -3.4900218   0.79297061   -1.5859412     25.15884     25.15884     25.15884    15924.721 
      21    1.0028587   -3.9264347   -3.9265643  -0.43319004   -3.4933742    0.7929094   -1.5858188     25.13322     25.13322     25.13322    15876.121 
      22    1.0028587   -3.9452897   -3.9454192  -0.44839149   -3.4970277   0.79287195   -1.5857439      25.1076      25.1076      25.1076     15827.62 
      23    1.0028587    -3.958699   -3.9588285  -0.45793805   -3.5008905   0.79285787   -1.5857157     25.08198     25.08198     25.08198    15779.217 
      24    1.0028587    -3.966498   -3.9666275   -0.4616679   -3.5049596   0.79285787   -1.5857157     25.05636     25.05636     25.05636    15730.913 
      25    1.0028587   -3.9686392   -3.9687687  -0.46014255   -3.5086261   0.79286937   -1.5857387    25.034573    25.034573    25.034573    15689.914 
      26    1.0028587   -3.9686392   -3.9687687  -0.46018211   -3.5085866   0.79286471   -1.5857294    25.034573    25.034573    25.034573    15689.914 
Loop time of 7.68847 on 4 procs for 24 steps with 1296 atoms

97.8% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = linesearch alpha is zero
  Energy initial, next-to-last, final = 
        -3.04653512838     -3.96876869389     -3.96876869369
  Force two-norm initial, final = 32801.4 117.257
  Force max component initial, final = 18937.9 67.6917
  Final line search alpha, max atom move = 9.01671e-10 6.10357e-08
  Iterations, force evaluations = 24 53

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2491     | 1.3017     | 1.3281     |   2.7 | 16.93
Neigh   | 0.019151   | 0.019765   | 0.020248   |   0.3 |  0.26
Comm    | 0.037999   | 0.064493   | 0.11782    |  12.3 |  0.84
Output  | 0.0011022  | 0.0016249  | 0.0031886  |   2.2 |  0.02
Modify  | 6.2904     | 6.2905     | 6.2907     |   0.0 | 81.82
Other   |            | 0.01031    |            |       |  0.13

Nlocal:    324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost:    4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 862272
Ave neighs/atom = 665.333
Neighbor list builds = 3
Dangerous builds not checked
min_modify	dmax 0.2 line quadratic

unfix		1
fix   		1 all nve
run		1
Per MPI rank memory allocation (min/avg/max) = 7.661 | 7.661 | 7.661 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 
      26    1.0028587   -3.9686392   -3.9687687  -0.46018211   -3.5085866   0.79286471   -1.5857294    25.034573    25.034573    25.034573    15689.914 
      27   0.98924824   -3.9686392   -3.9687669  -0.46018036   -3.5085866   0.79286575   -1.5857315    25.034573    25.034573    25.034573    15689.914 
Loop time of 0.0626205 on 4 procs for 1 steps with 1296 atoms

Performance: 0.276 ns/day, 86.973 hours/ns, 15.969 timesteps/s
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.024917   | 0.025476   | 0.025981   |   0.2 | 40.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 9.3937e-05 | 0.00060064 | 0.0011597  |   0.0 |  0.96
Output  | 4.5061e-05 | 6.8903e-05 | 0.00013781 |   0.0 |  0.11
Modify  | 0.036391   | 0.036391   | 0.036393   |   0.0 | 58.11
Other   |            | 8.357e-05  |            |       |  0.13

Nlocal:    324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost:    4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 862272
Ave neighs/atom = 665.333
Neighbor list builds = 0
Dangerous builds not checked

unfix  		1
unfix  		2
#undump	  	1

### copy lines after this to any input script for elastic calculations ###
## 		Elastic constants calculations: strain box, measure box stress
##		strain x, measure s_x, s_y, s_z, s_yz:
##                calculates C11, C12, C13 and C14

fix  		2 all deform 1 x scale 1.0001 remap x
compute   	perfx all stress/atom NULL pair
compute   	fx all reduce sum 		c_perfx[1] c_perfx[2] c_perfx[3] 		c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705)
run		10
Per MPI rank memory allocation (min/avg/max) = 8.036 | 8.036 | 8.036 Mbytes
Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] 
      27    25.034573    25.034573    25.034573            0            0            0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08   -126504.69   -147668.13   -107881.81 
      28    25.034823    25.034573    25.034573            0            0            0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08   -126504.69   -147668.13   -107881.81 
      29    25.035074    25.034573    25.034573            0            0            0    -87059995    -96445744    -96445673   -126501.16   -147663.09   -107878.31 
      30    25.035324    25.034573    25.034573            0            0            0    -68136799    -86908913    -86908841   -126497.63   -147658.05    -107874.8 
      31    25.035574    25.034573    25.034573            0            0            0    -49213405    -77372273    -77372200   -126494.09   -147653.02    -107871.3 
      32    25.035825    25.034573    25.034573            0            0            0    -30289818    -67835826    -67835753   -126490.56   -147647.98   -107867.79 
      33    25.036075    25.034573    25.034573            0            0            0    -11366046    -58299575    -58299501   -126487.03   -147642.95   -107864.28 
      34    25.036325    25.034573    25.034573            0            0            0    7557907.5    -48763524    -48763449    -126483.5   -147637.91   -107860.77 
      35    25.036576    25.034573    25.034573            0            0            0     26482035    -39227675    -39227600   -126479.96   -147632.87   -107857.27 
      36    25.036826    25.034573    25.034573            0            0            0     45406330    -29692031    -29691956   -126476.43   -147627.84   -107853.76 
      37    25.037076    25.034573    25.034573            0            0            0     64330788    -20156596    -20156520    -126472.9    -147622.8   -107850.25 
Loop time of 0.296792 on 4 procs for 10 steps with 1296 atoms

Performance: 0.582 ns/day, 41.221 hours/ns, 33.694 timesteps/s
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.26413    | 0.27686    | 0.29205    |   2.0 | 93.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00092983 | 0.016655   | 0.029568   |   8.3 |  5.61
Output  | 0.0028515  | 0.003047   | 0.0036252  |   0.6 |  1.03
Modify  | 0.00010395 | 0.00011069 | 0.00011992 |   0.0 |  0.04
Other   |            | 0.0001195  |            |       |  0.04

Nlocal:    324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost:    4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 862272
Ave neighs/atom = 665.333
Neighbor list builds = 0
Dangerous builds not checked

##		strain z, measure s_z: calculates C33

fix  		2 all deform 1 z scale 1.0001 remap x
compute   	perfz all stress/atom NULL pair
compute   	fz all reduce sum 		c_perfz[1] c_perfz[2] c_perfz[3] 		c_perfz[4] c_perfz[5] c_perfz[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run		10
Per MPI rank memory allocation (min/avg/max) = 8.786 | 8.786 | 8.786 Mbytes
Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] 
      37    25.037076    25.034573    25.034573            0            0            0     83255401    -10621373    -10621296   -126469.36   -147617.76   -107846.74 
      38    25.037076    25.034573    25.034823            0            0            0     83255401    -10621373    -10621296   -126469.36   -147617.76   -107846.74 
      39    25.037076    25.034573    25.035074            0            0            0     92791365   -1081679.6    8300643.1   -126464.81   -147612.37   -107844.24 
      40    25.037076    25.034573    25.035324            0            0            0 1.0232711e+08    8457831.4     27222756   -126460.25   -147606.97   -107841.74 
      41    25.037076    25.034573    25.035574            0            0            0 1.1186264e+08     17997157     46145038    -126455.7   -147601.57   -107839.24 
      42    25.037076    25.034573    25.035825            0            0            0 1.2139794e+08     27536295     65067481   -126451.14   -147596.17   -107836.73 
      43    25.037076    25.034573    25.036075            0            0            0 1.3093301e+08     37075242     83990081   -126446.58   -147590.78   -107834.23 
      44    25.037076    25.034573    25.036325            0            0            0 1.4046786e+08     46613995 1.0291283e+08   -126442.03   -147585.38   -107831.73 
      45    25.037076    25.034573    25.036576            0            0            0 1.5000248e+08     56152550 1.2183572e+08   -126437.47   -147579.98   -107829.23 
      46    25.037076    25.034573    25.036826            0            0            0 1.5953685e+08     65690906 1.4075876e+08   -126432.91   -147574.58   -107826.72 
      47    25.037076    25.034573    25.037076            0            0            0  1.69071e+08     75229058 1.5968192e+08   -126428.35   -147569.18   -107824.22 
Loop time of 0.298517 on 4 procs for 10 steps with 1296 atoms

Performance: 0.579 ns/day, 41.461 hours/ns, 33.499 timesteps/s
97.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.26417    | 0.27784    | 0.29233    |   1.9 | 93.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0020907  | 0.017109   | 0.030962   |   7.9 |  5.73
Output  | 0.0031412  | 0.003336   | 0.003916   |   0.6 |  1.12
Modify  | 0.00010443 | 0.00010878 | 0.00011301 |   0.0 |  0.04
Other   |            | 0.0001191  |            |       |  0.04

Nlocal:    324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost:    4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 862272
Ave neighs/atom = 665.333
Neighbor list builds = 0
Dangerous builds not checked

##		strain yz, measure s_yz: calculates C44

fix  		2 all deform 1 yz erate 0.0001 remap x
compute   	perfyz all stress/atom NULL pair
compute   	fyz all reduce sum 		c_perfyz[1] c_perfyz[2] c_perfyz[3] 		c_perfyz[4] c_perfyz[5] c_perfyz[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run		10
Per MPI rank memory allocation (min/avg/max) = 9.552 | 9.552 | 9.552 Mbytes
Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] 
      47    25.037076    25.034573    25.037076            0            0            0 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.79   -107821.72 
      48    25.037076    25.034573    25.037076            0            0 5.0074153e-07 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.79   -107821.72 
      49    25.037076    25.034573    25.037076            0            0 1.0014831e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.78   -88830.837 
      50    25.037076    25.034573    25.037076            0            0 1.5022246e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.78   -69839.957 
      51    25.037076    25.034573    25.037076            0            0 2.0029661e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.77   -50849.077 
      52    25.037076    25.034573    25.037076            0            0 2.5037076e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.76   -31858.197 
      53    25.037076    25.034573    25.037076            0            0 3.0044492e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.76   -12867.317 
      54    25.037076    25.034573    25.037076            0            0 3.5051907e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.75     6123.563 
      55    25.037076    25.034573    25.037076            0            0 4.0059322e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.75    25114.443 
      56    25.037076    25.034573    25.037076            0            0 4.5066738e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.74    44105.323 
      57    25.037076    25.034573    25.037076            0            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.74    63096.203 
Loop time of 0.313155 on 4 procs for 10 steps with 1296 atoms

Performance: 0.552 ns/day, 43.494 hours/ns, 31.933 timesteps/s
95.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.26394    | 0.28147    | 0.29254    |   2.1 | 89.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01504    | 0.027947   | 0.046101   |   7.0 |  8.92
Output  | 0.0028515  | 0.0034934  | 0.0053933  |   1.9 |  1.12
Modify  | 0.0001061  | 0.00010973 | 0.00011516 |   0.0 |  0.04
Other   |            | 0.0001362  |            |       |  0.04

Nlocal:    324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost:    4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 862272
Ave neighs/atom = 665.333
Neighbor list builds = 0
Dangerous builds not checked

##		strain xy, measure s_xy: calculates C66

fix  		2 all deform 1 xy erate 0.0001 remap x
compute   	perfxy all stress/atom NULL pair
compute   	fxy all reduce sum 		c_perfxy[1] c_perfxy[2] c_perfxy[3] 		c_perfxy[4] c_perfxy[5] c_perfxy[6]
thermo_style	custom  step lx ly lz xy xz yz 		c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run		10
Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes
Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] 
      57    25.037076    25.034573    25.037076            0            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.73    82087.083 
      58    25.037076    25.034573    25.037076 5.0069146e-07            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08   -126423.79   -147563.73    82087.083 
      59    25.037076    25.034573    25.037076 1.0013829e-06            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08   -107434.78   -147563.72    82087.087 
      60    25.037076    25.034573    25.037076 1.5020744e-06            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08   -88445.781   -147563.72     82087.09 
      61    25.037076    25.034573    25.037076 2.0027658e-06            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08   -69456.779   -147563.71    82087.094 
      62    25.037076    25.034573    25.037076 2.5034573e-06            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08   -50467.776   -147563.71    82087.098 
      63    25.037076    25.034573    25.037076 3.0041488e-06            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08   -31478.773    -147563.7    82087.101 
      64    25.037076    25.034573    25.037076 3.5048402e-06            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08    -12489.77    -147563.7    82087.105 
      65    25.037076    25.034573    25.037076 4.0055317e-06            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08    6499.2334   -147563.69    82087.109 
      66    25.037076    25.034573    25.037076 4.5062231e-06            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08    25488.236   -147563.69    82087.113 
      67    25.037076    25.034573    25.037076 5.0069146e-06            0 5.0074153e-06 1.7860489e+08     84767004 1.7860521e+08    44477.239   -147563.68    82087.116 
Loop time of 0.298849 on 4 procs for 10 steps with 1296 atoms

Performance: 0.578 ns/day, 41.507 hours/ns, 33.462 timesteps/s
97.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.26403    | 0.27705    | 0.29235    |   2.0 | 92.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00092888 | 0.017273   | 0.030558   |   8.4 |  5.78
Output  | 0.0032196  | 0.0042848  | 0.0053816  |   1.2 |  1.43
Modify  | 0.00010204 | 0.00010765 | 0.0001123  |   0.0 |  0.04
Other   |            | 0.0001339  |            |       |  0.04

Nlocal:    324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost:    4943 ave 4949 max 4939 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  215568 ave 218192 max 211632 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 862272
Ave neighs/atom = 665.333
Neighbor list builds = 0
Dangerous builds not checked
Total wall time: 0:00:11
